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Information card for entry 2021785
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| Coordinates | 2021785.cif |
|---|---|
| Structure factors | 2021785.hkl |
| Original IUCr paper | HTML |
| Chemical name | 9,9-Bimethyl-2,7-bis(4-pentylphenyl)-9<i>H</i>-fluorene |
|---|---|
| Formula | C37 H42 |
| Calculated formula | C37 H42 |
| SMILES | CCCCCc1ccc(cc1)c1cc2c(cc1)c1c(C2(C)C)cc(cc1)c1ccc(cc1)CCCCC |
| Title of publication | Crystal structure and mesogenic behaviour of a new fluorene derivative: 9,9-dimethyl-2,7-bis(4-pentylphenyl)-9<i>H</i>-fluorene |
| Authors of publication | Gupta, Sakuntala; Choudhury, Tanmay; Dmochowska, Ewelina; Kula, Przemyslaw; Borbone, Fabio; Centore, Roberto |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 11 |
| a | 24.372 ± 0.0011 Å |
| b | 31.382 ± 0.007 Å |
| c | 7.543 ± 0.007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5769 ± 6 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 2 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0878 |
| Residual factor for significantly intense reflections | 0.0546 |
| Weighted residual factors for significantly intense reflections | 0.1253 |
| Weighted residual factors for all reflections included in the refinement | 0.1407 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 219108 (current) | 2019-10-05 | cif/ hkl/ Adding structures of 2021785 via cif-deposit CGI script. |
2021785.cif 2021785.hkl |
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Users of the data should acknowledge the original authors of the
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